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Chemical ID: 7098091
Chemical ID:
7098091
Name [?]:
None
SMILES [?]:
CC(C)(C)C1CCc2c(sc3c2c(=O)n(nn3)CC(=O)N4CC(=O)Nc5c4cccc5)C1
InChi [?]:
InChI=1/C23H25N5O3S/c1-23(2,3)13-8-9-14-17(10-13)32-21-20(14)22(31)28(26-25-21)12-19(30)27-11-18(29)24-15-6-4-5-7-16(15)27/h4-7,13H,8-12H2,1-3H3,(H,24,29)
InChi Info:
AuxInfo=1/1/N:1,3,4,30,29,31,28,6,7,32,22,18,5,8,26,27,9,23,19,12,11,13,2,25,17,16,21,15,24,20,14,10/E:(1,2,3)/rA:32cCCCCCCCCCSCCCONNNCCONCCONCCCCCCC/rB:s1;s2;s2;s2;s5;s6;s7;d8;s9;s10;s8d11;s12;d13;s13;s15;s11d16;s15;s18;d19;s19;s21;s22;d23;s23;s25;s21s26;d27;s28;d29;d26s30;s5s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H25N5O3S |
All Atoms: | 57 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.0996 |
Area: | 645.829 |
Solvation: | -4.04614 |
Coulombic: | -52.0328 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 451.543 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.37 |
LogP (Chemaxon): | 2.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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